GENERAL INFO

Title: /SiMoW Si01Mo02W07O31-1H-iso-30840
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114675
Program: ADF 2019
Author: Buils, Jordi
Formula: HMo2O31SiW7
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM
Temperature 298.150000 K
Pressure 1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: -3
Multiplicity: 1

Solvation input

Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 1.93000 Å
Dielectric Constant (EPSL) 78.39000
COSMO equation is solved iteratively- conjugate-gradient
Maximun of Iterations for Charges (NCIX) 1000
Criterion for Charge convergence (CCNV) 1.0E-08
Geometry-dependent empirical factor 0.00000

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.32
System 0.03
Elapsed 0.37

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.54
System 0.03
Elapsed 0.61

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.69
System 0.01
Elapsed 0.74

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.40
System 0.04
Elapsed 0.47

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.20
System 0.02
Elapsed 1.26

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -302.0601 eV
Kinetic Energy 319.1221 eV
Coulomb (Steric+OrbInt) Energy -64.6009 eV
XC Energy -299.2048 eV
Solvation -12.1139 eV
Total Bonding Energy -358.8576 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000063481
Orthogonalized Fragments: 0.00039146485119
SCF: 0.00028867456599

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

X Y Z Total
-16.54572221 -10.17535865 -4.72545006 19.99071598

Quadrupole moment

XX YY ZZ XY XZ YZ
12.52824683 13.82938839 -9.15086623 -8.59593161 5.25440640 -3.93231523

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.133947 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.660 40.516 193.173 282.349
Internal Energy (kcal.mol-1): 0.889 0.889 102.373 104.151
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 170.117 176.078
G (kJ.mol-1 // kcal.mol-1) -34538.5 // -8254.9

QTAIM

Geometry in the CP search

Atom x y z
W 0.432500 -2.320069 2.855167
W 0.015677 2.351728 2.726189
W 2.375657 2.828627 -0.073003
W -2.366586 2.747655 0.394947
W -2.501088 0.033090 2.360923
W 2.858393 -0.070566 2.333060
W 2.827325 0.392901 -2.317981
O 3.420236 -3.674343 -0.148342
O 3.564592 4.043200 0.295017
O -3.566509 3.914948 -0.046275
O 1.046753 -0.908185 0.993660
O -0.818548 -0.900556 -1.023614
O 1.019232 1.071467 -0.882971
O -0.880256 0.970625 1.014672
O -3.140119 -1.129966 0.971685
O 2.631193 -1.192390 -1.373279
O 4.069319 0.299843 3.527836
O 3.055967 1.303823 1.121276
O 0.238403 3.494023 4.009321
O 1.256594 1.075479 3.089089
O -1.218746 0.945175 -3.422012
O -1.146923 -1.296699 2.770844
O -1.400504 2.577209 -1.187035
O -0.142403 3.397429 -3.631254
O 1.114947 3.102239 1.330959
O 0.947210 -3.395298 -1.181109
O 3.541007 -1.463541 1.440107
O 4.054602 -0.019031 -3.468896
O 3.590461 1.768666 -1.391466
O -3.400164 1.509176 1.347064
O 1.808928 -1.411359 3.596528
O 1.522356 1.108028 -3.410534
O -1.538173 1.398560 3.396246
O -3.709109 -0.251726 3.552408
O -1.429691 3.566602 1.703975
O 1.156618 -3.411824 1.555068
O 1.457815 3.532091 -1.433316
O 0.025008 -3.471295 4.080059
Mo -0.136680 2.006156 -2.603126
Mo 2.053145 -2.613129 -0.116866
Si 0.011345 -0.022876 -0.040023
H -4.041284 -1.486585 1.111599

Total CPs

Type CP Number
3,-3 42
3,-1 59
3,+1 20
3,+3 2

CP type: (3,-3) Atom

CP # x y z rho
1 0.432500 -2.320069 2.855167 0.4361416E+07
2 0.015677 2.351728 2.726189 0.4361414E+07
3 2.375657 2.828627 -0.073003 0.4361414E+07
4 -2.366586 2.747655 0.394947 0.4361416E+07
5 -2.501088 0.033090 2.360923 0.4361414E+07
6 2.858393 -0.070566 2.333060 0.4361414E+07
7 2.827325 0.392901 -2.317981 0.4361416E+07
8 3.420236 -3.674343 -0.148342 0.3194944E+03
9 3.564592 4.043200 0.295017 0.3193386E+03
10 -3.566509 3.914948 -0.046275 0.3193763E+03
11 1.046753 -0.908185 0.993660 0.3187466E+03
12 -0.818548 -0.900556 -1.023614 0.3189193E+03
13 1.019232 1.071467 -0.882971 0.3187483E+03
14 -0.880256 0.970625 1.014672 0.3187007E+03
15 -3.140119 -1.129966 0.971685 0.3187692E+03
16 2.631193 -1.192390 -1.373279 0.3188436E+03
17 4.069319 0.299843 3.527836 0.3193239E+03
18 3.055967 1.303823 1.121276 0.3188926E+03
19 0.238403 3.494023 4.009321 0.3193735E+03
20 1.256594 1.075479 3.089089 0.3189794E+03
21 -1.218746 0.945175 -3.422012 0.3195339E+03
22 -1.146923 -1.296699 2.770844 0.3187956E+03
23 -1.400504 2.577209 -1.187035 0.3188473E+03
24 -0.142403 3.397429 -3.631254 0.3194970E+03
25 1.114947 3.102239 1.330959 0.3188402E+03
26 0.947210 -3.395298 -1.181109 0.3195378E+03
27 3.541007 -1.463541 1.440107 0.3191896E+03
28 4.054602 -0.019031 -3.468896 0.3193737E+03
29 3.590461 1.768666 -1.391466 0.3190381E+03
30 -3.400164 1.509176 1.347064 0.3189911E+03
31 1.808928 -1.411359 3.596528 0.3190818E+03
32 1.522356 1.108028 -3.410534 0.3190356E+03
33 -1.538173 1.398560 3.396246 0.3189877E+03
34 -3.709109 -0.251726 3.552408 0.3194403E+03
35 -1.429691 3.566602 1.703975 0.3191050E+03
36 1.156618 -3.411824 1.555068 0.3190380E+03
37 1.457815 3.532091 -1.433316 0.3192224E+03
38 0.025008 -3.471295 4.080059 0.3193855E+03
39 -0.136680 2.006156 -2.603126 0.1240645E+06
40 2.053145 -2.613129 -0.116866 0.1240645E+06
41 0.011345 -0.022876 -0.040023 0.1943443E+04
42 -4.041284 -1.486585 1.111599 0.4585055E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
43 -1.975327 -0.975206 0.055521 0.7523755E-02 0.2906935E-01 0.1503612E-02 0.6848082E+00 0.2880091E+00 0.5674347E-02 -0.4081356E-02 0.1592990E-02
45 -1.774970 -0.670110 2.569430 0.1370708E+00 0.5864332E+00 0.1087114E+01 0.4281895E+01 0.3100205E-01 0.2023658E+00 -0.2581232E+00 -0.5575746E-01
46 0.251504 -2.033994 -0.936550 0.8801294E-02 0.3082043E-01 0.1587285E-02 0.8388521E+00 0.1342653E+01 0.6213979E-02 -0.4722851E-02 0.1491128E-02
55 -0.746731 2.966229 2.173597 0.8494975E-01 0.3391761E+00 0.3447819E+00 0.3335222E+01 0.1764799E-01 0.1036638E+00 -0.1225337E+00 -0.1886981E-01
56 0.740604 1.530971 -2.998892 0.1022348E+00 0.3961615E+00 0.5123286E+00 0.3888115E+01 0.3249130E-01 0.1302070E+00 -0.1613736E+00 -0.3116661E-01
57 0.446644 1.520233 -1.708283 0.6437201E-01 0.2249710E+00 0.1568954E+00 0.3167003E+01 0.9691403E-02 0.6718198E-01 -0.7812123E-01 -0.1093924E-01
61 0.686552 1.666324 2.904860 0.1923830E+00 0.7933449E+00 0.2147812E+01 0.5568806E+01 0.2980081E-01 0.3163068E+00 -0.4342774E+00 -0.1179706E+00
62 2.010815 0.531656 2.721791 0.9096041E-01 0.3822825E+00 0.4284942E+00 0.3316267E+01 0.3067355E-01 0.1165367E+00 -0.1375028E+00 -0.2096607E-01
63 2.119708 0.777888 -2.891598 0.1835105E+00 0.6891874E+00 0.1803176E+01 0.5925305E+01 0.6093165E-01 0.2850165E+00 -0.3977361E+00 -0.1127196E+00
64 1.888398 0.725341 -1.573160 0.4847698E-01 0.1819120E+00 0.8431545E-01 0.2441430E+01 0.2613568E-01 0.4882390E-01 -0.5216979E-01 -0.3345892E-02
67 1.671691 1.910242 -0.475072 0.5263357E-01 0.2020586E+00 0.1065011E+00 0.2521005E+01 0.3714521E-01 0.5490106E-01 -0.5928746E-01 -0.4386402E-02
68 3.215351 -0.823695 1.848888 0.2143676E+00 0.7904154E+00 0.2461256E+01 0.6694061E+01 0.5179586E-01 0.3521980E+00 -0.5067921E+00 -0.1545941E+00
69 2.714853 -0.452138 -1.807292 0.1712106E+00 0.7218543E+00 0.1703524E+01 0.5039431E+01 0.2708541E-01 0.2718813E+00 -0.3632991E+00 -0.9141778E-01
70 -2.954405 0.819113 1.816108 0.1231641E+00 0.4706594E+00 0.7657307E+00 0.4463889E+01 0.1536565E-01 0.1659837E+00 -0.2143026E+00 -0.4831886E-01
73 0.212006 -2.943471 3.517702 0.2485929E+00 0.9248446E+00 0.3379037E+01 0.7323057E+01 0.1733577E-02 0.4363361E+00 -0.6414611E+00 -0.2051250E+00
74 1.174577 -1.826338 3.243906 0.2023436E+00 0.7445878E+00 0.2189253E+01 0.6454262E+01 0.5913079E-01 0.3243381E+00 -0.4625293E+00 -0.1381912E+00
75 0.728758 -1.586766 1.887995 0.4724158E-01 0.1767311E+00 0.7898202E-01 0.2407174E+01 0.3321699E-01 0.4718113E-01 -0.5017947E-01 -0.2998345E-02
76 0.437239 -0.381126 0.387541 0.1201569E+00 0.5786367E+00 0.1063161E+01 0.3484349E+01 0.1133102E-01 0.1804466E+00 -0.2162340E+00 -0.3578744E-01
78 -0.350316 0.388609 0.394231 0.1223158E+00 0.6014935E+00 0.1139135E+01 0.3452922E+01 0.5835995E-02 0.1867868E+00 -0.2232003E+00 -0.3641346E-01
79 2.806711 -2.003936 0.692443 0.4121018E-01 0.1584575E+00 0.6346535E-01 0.2138165E+01 0.7113264E-01 0.4052659E-01 -0.4143881E-01 -0.9122228E-03
80 2.786806 -3.180008 -0.129628 0.2318381E+00 0.8390403E+00 0.2862401E+01 0.7185744E+01 0.3333943E-01 0.3910537E+00 -0.5723474E+00 -0.1812937E+00
82 3.512969 0.128497 2.979759 0.2417480E+00 0.8929528E+00 0.3163228E+01 0.7239739E+01 0.1035211E-01 0.4181899E+00 -0.6131415E+00 -0.1949517E+00
83 3.490971 0.170131 -2.940879 0.2468959E+00 0.9212891E+00 0.3335820E+01 0.7267870E+01 0.4911046E-02 0.4325402E+00 -0.6347582E+00 -0.2022180E+00
84 3.225429 1.133330 -1.814431 0.1932204E+00 0.7180504E+00 0.1994463E+01 0.6197453E+01 0.6220271E-01 0.3050952E+00 -0.4306778E+00 -0.1255826E+00
85 -3.838677 -1.404251 1.083549 0.3335616E+00 -0.1748799E+01 0.6293015E+01 -0.6321695E+01 0.2892156E-02 0.1691740E+00 -0.7755476E+00 -0.6063736E+00
87 -0.715352 1.437245 -3.041410 0.2362865E+00 0.8634808E+00 0.3008400E+01 0.7207068E+01 0.2312411E-01 0.4032120E+00 -0.5905538E+00 -0.1873418E+00
88 -0.819887 0.255946 -2.071409 0.9271738E-02 0.3108427E-01 0.1560960E-02 0.9071402E+00 0.2510585E+01 0.6355620E-02 -0.4940172E-02 0.1415448E-02
90 -0.434155 1.637066 1.832967 0.5216622E-01 0.1932621E+00 0.9949683E-01 0.2596861E+01 0.2473452E-01 0.5312180E-01 -0.5792808E-01 -0.4806277E-02
91 -0.813407 1.839641 3.062553 0.1445197E+00 0.5531509E+00 0.1085215E+01 0.4958095E+01 0.3235693E-01 0.2064658E+00 -0.2746438E+00 -0.6817804E-01
92 -0.793855 2.297834 -1.849406 0.1159610E+00 0.4997000E+00 0.7527479E+00 0.3802688E+01 0.2541743E-01 0.1624585E+00 -0.1999919E+00 -0.3753346E-01
93 -0.135976 2.752960 -3.152413 0.2325248E+00 0.8347309E+00 0.2864041E+01 0.7258530E+01 0.3320195E-01 0.3915768E+00 -0.5744709E+00 -0.1828941E+00
96 1.460439 -3.031752 -0.685700 0.2360476E+00 0.8708702E+00 0.3021141E+01 0.7133878E+01 0.2110526E-01 0.4040068E+00 -0.5902960E+00 -0.1862892E+00
97 1.579683 -3.004142 0.766881 0.1007292E+00 0.3886837E+00 0.4939028E+00 0.3866123E+01 0.3117463E-01 0.1273931E+00 -0.1576152E+00 -0.3022215E-01
98 2.349228 -1.857673 -0.770502 0.1154983E+00 0.4992114E+00 0.7494765E+00 0.3781128E+01 0.2481441E-01 0.1618512E+00 -0.1988995E+00 -0.3704830E-01
99 2.288771 -0.773946 2.977453 0.9027422E-01 0.3620736E+00 0.4007726E+00 0.3457450E+01 0.2308213E-01 0.1125061E+00 -0.1344937E+00 -0.2198767E-01
100 1.912827 -0.489004 1.642038 0.4813743E-01 0.1811799E+00 0.8419823E-01 0.2422747E+01 0.3966784E-01 0.4848635E-01 -0.5167774E-01 -0.3191386E-02
101 2.725765 2.018026 0.557384 0.1047660E+00 0.4486248E+00 0.5961653E+00 0.3576274E+01 0.2472713E-01 0.1416210E+00 -0.1710858E+00 -0.2946482E-01
102 2.996128 2.253880 -0.765147 0.9952059E-01 0.3925443E+00 0.4915222E+00 0.3751855E+01 0.1586841E-01 0.1267894E+00 -0.1554428E+00 -0.2865337E-01
103 -1.857208 3.180296 1.099868 0.2036160E+00 0.7488948E+00 0.2216220E+01 0.6484535E+01 0.5471998E-01 0.3271589E+00 -0.4670941E+00 -0.1399352E+00
104 1.702345 2.956506 0.676910 0.1510314E+00 0.6303281E+00 0.1301571E+01 0.4682652E+01 0.1618165E-01 0.2280383E+00 -0.2984946E+00 -0.7045630E-01
105 -2.862477 -0.584270 1.633733 0.1531030E+00 0.5976436E+00 0.1269150E+01 0.5052160E+01 0.1285554E+00 0.2254152E+00 -0.3014195E+00 -0.7600433E-01
106 -3.155150 -0.118769 3.006948 0.2546265E+00 0.9659038E+00 0.3642660E+01 0.7297687E+01 0.4193210E-02 0.4546866E+00 -0.6678973E+00 -0.2132107E+00
107 -1.656723 0.499087 1.652943 0.6165391E-01 0.2291648E+00 0.1489891E+00 0.2893341E+01 0.1558733E-01 0.6582129E-01 -0.7435139E-01 -0.8530097E-02
108 -1.844773 2.647425 -0.448026 0.1689348E+00 0.7139864E+00 0.1657989E+01 0.4982588E+01 0.2976087E-01 0.2672269E+00 -0.3559572E+00 -0.8873031E-01
109 -0.407299 -1.768734 2.802948 0.1587663E+00 0.6789881E+00 0.1473390E+01 0.4724419E+01 0.2262190E-01 0.2468240E+00 -0.3239010E+00 -0.7707699E-01
110 1.877309 3.196603 -0.808274 0.2167195E+00 0.8129181E+00 0.2551285E+01 0.6628214E+01 0.6070441E-01 0.3599945E+00 -0.5167594E+00 -0.1567649E+00
111 -1.596715 1.822831 0.697987 0.4929777E-01 0.1849657E+00 0.8781340E-01 0.2469264E+01 0.1795916E-01 0.4985799E-01 -0.5347456E-01 -0.3616573E-02
112 -0.337431 -0.391570 -0.451782 0.1747825E+00 0.1125062E+01 0.3141843E+01 0.3346571E+01 0.6419586E-02 0.3443896E+00 -0.4075136E+00 -0.6312400E-01
113 1.531045 -1.725482 0.443341 0.6464160E-01 0.2297066E+00 0.1615886E+00 0.3123392E+01 0.1460092E-01 0.6817877E-01 -0.7893088E-01 -0.1075211E-01
114 0.429195 0.426707 -0.379761 0.1201688E+00 0.5820091E+00 0.1070781E+01 0.3464733E+01 0.7674784E-02 0.1810226E+00 -0.2165429E+00 -0.3552032E-01
115 0.821945 -2.892760 2.149198 0.1838082E+00 0.6907752E+00 0.1808941E+01 0.5927678E+01 0.6138432E-01 0.2857414E+00 -0.3987890E+00 -0.1130476E+00
116 0.690781 2.779800 -1.987680 0.3626048E-01 0.1378085E+00 0.4646001E-01 0.1986368E+01 0.1178921E+00 0.3437386E-01 -0.3429558E-01 0.7827567E-04
117 2.948458 0.667175 1.682605 0.1788969E+00 0.7393867E+00 0.1845409E+01 0.5293540E+01 0.1812976E-01 0.2863133E+00 -0.3877800E+00 -0.1014667E+00
118 -3.016124 3.378783 0.156011 0.2476076E+00 0.9231074E+00 0.3353549E+01 0.7288436E+01 0.5897618E-02 0.4341850E+00 -0.6375931E+00 -0.2034081E+00
119 3.019209 3.484975 0.124527 0.2428826E+00 0.9041909E+00 0.3216343E+01 0.7205768E+01 0.1590732E-01 0.4221731E+00 -0.6182984E+00 -0.1961253E+00
120 -2.905880 2.075893 0.904666 0.1705434E+00 0.6554509E+00 0.1564712E+01 0.5513971E+01 0.5631210E-01 0.2598309E+00 -0.3557990E+00 -0.9596814E-01
121 0.599286 2.739136 1.976382 0.1436622E+00 0.6032871E+00 0.1171934E+01 0.4501181E+01 0.1323563E-01 0.2136939E+00 -0.2765660E+00 -0.6287209E-01
122 -1.975521 0.760329 2.892748 0.1359558E+00 0.5430049E+00 0.9820462E+00 0.4561828E+01 0.5704634E-01 0.1937131E+00 -0.2516750E+00 -0.5796189E-01
123 0.134638 2.970366 3.420409 0.2473453E+00 0.9165548E+00 0.3331624E+01 0.7327583E+01 0.3857601E-02 0.4325979E+00 -0.6360572E+00 -0.2034592E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
44 -1.774853 -0.574947 0.435506 0.6519805E-02 0.2549932E-01 0.5940700E-03 0.6149062E+00 -0.1634400E+01 0.4903208E-02 -0.3431585E-02 0.1471623E-02
47 -0.455217 -0.544578 1.591948 0.9759933E-02 0.3992686E-01 0.1203261E-02 0.7692947E+00 -0.1385475E+01 0.7934291E-02 -0.5886866E-02 0.2047425E-02
48 0.899137 2.289105 -1.525156 0.2366628E-01 0.8699702E-01 0.7388091E-02 0.1545226E+01 -0.1712756E+01 0.2010076E-01 -0.1845226E-01 0.1648499E-02
49 0.572136 0.479185 1.741192 0.8425544E-02 0.3411884E-01 0.8445791E-03 0.7046101E+00 -0.1348610E+01 0.6688159E-02 -0.4846610E-02 0.1841550E-02
50 1.491948 -0.517805 -0.599448 0.1070747E-01 0.4210476E-01 0.1395472E-02 0.8513208E+00 -0.1414345E+01 0.8510987E-02 -0.6495784E-02 0.2015202E-02
52 -0.055784 0.020093 2.801122 0.4842480E-02 0.1969874E-01 0.3872783E-03 0.4848653E+00 -0.1905330E+01 0.3681092E-02 -0.2437498E-02 0.1243594E-02
53 1.193014 1.141576 -2.147605 0.3033129E-01 0.1166491E+00 0.1921055E-01 0.1742676E+01 -0.4520700E+01 0.2791157E-01 -0.2666088E-01 0.1250689E-02
54 2.278963 -1.497415 0.922404 0.2415385E-01 0.8833753E-01 0.8093642E-02 0.1574388E+01 -0.1838639E+01 0.2051782E-01 -0.1895126E-01 0.1566562E-02
58 0.536195 1.763439 0.575493 0.8108784E-02 0.3259739E-01 0.7626081E-03 0.6918680E+00 -0.1337434E+01 0.6372610E-02 -0.4595873E-02 0.1776737E-02
59 -0.674192 0.407847 -1.951656 0.9208102E-02 0.2887316E-01 0.1089898E-02 0.9654633E+00 -0.3947949E+01 0.5973692E-02 -0.4729094E-02 0.1244598E-02
60 1.790969 1.790731 1.817042 0.1148080E-01 0.5520304E-01 0.2078051E-02 0.7293518E+00 -0.1282820E+01 0.1087811E-01 -0.7955457E-02 0.2922652E-02
65 2.268643 1.506192 -1.060169 0.2587255E-01 0.9103428E-01 0.1032034E-01 0.1713195E+01 -0.2566134E+01 0.2167069E-01 -0.2058281E-01 0.1087877E-02
66 1.746649 0.555714 0.516367 0.8310626E-02 0.3373692E-01 0.8296565E-03 0.6964618E+00 -0.1353188E+01 0.6601839E-02 -0.4769449E-02 0.1832390E-02
71 -2.115492 1.257623 1.191395 0.3016683E-01 0.1154798E+00 0.1832768E-01 0.1744442E+01 -0.4032593E+01 0.2764029E-01 -0.2641064E-01 0.1229659E-02
72 1.538910 -1.056853 2.251447 0.2419457E-01 0.8232271E-01 0.8071306E-02 0.1694169E+01 -0.2300348E+01 0.1953164E-01 -0.1848261E-01 0.1049034E-02
81 0.474454 -1.866279 -0.707659 0.8586679E-02 0.2774129E-01 0.9103792E-03 0.8943933E+00 -0.2644580E+01 0.5657366E-02 -0.4379410E-02 0.1277957E-02
86 -1.088529 1.256673 2.205245 0.3302573E-01 0.1332250E+00 0.2516337E-01 0.1758389E+01 -0.5444615E+01 0.3196505E-01 -0.3062386E-01 0.1341190E-02
89 -0.573265 1.469473 -0.534147 0.1093117E-01 0.4392557E-01 0.1476590E-02 0.8446438E+00 -0.1387100E+01 0.8866822E-02 -0.6752253E-02 0.2114570E-02
94 -1.044906 2.235472 1.468522 0.2499314E-01 0.8530600E-01 0.8712095E-02 0.1725845E+01 -0.2319658E+01 0.2035204E-01 -0.1937757E-01 0.9744627E-03
95 1.157480 -2.160099 1.197330 0.3034742E-01 0.1183081E+00 0.1979415E-01 0.1719762E+01 -0.4812503E+01 0.2819558E-01 -0.2681415E-01 0.1381434E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
51 1.139130 1.122300 1.119666 0.4489218E-02 0.1780299E-01 0.1104433E-03 0.4728660E+00 -0.2060321E+00 0.3317933E-02 -0.2185118E-02 0.1132815E-02
77 0.037999 -0.020872 2.433818 0.4677292E-02 0.1920622E-01 0.2027977E-03 0.4693485E+00 -0.3518520E+00 0.3576637E-02 -0.2351719E-02 0.1224918E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 75 1 13 2.415767 2.416465 27
2 109 1 24 1.883872 1.884016 23
3 74 1 33 1.808293 1.808590 23
4 115 1 39 1.845680 1.846066 23
5 73 1 41 1.729662 1.729672 21
6 80 2 5 1.730926 1.730998 24
7 57 3 15 2.273480 2.273989 27
8 87 3 23 1.722534 1.722577 24
9 92 3 25 1.982086 1.982453 23
10 93 3 26 1.729948 1.730016 23
11 56 3 34 2.052059 2.053092 25
12 116 3 40 2.497869 2.498343 29
13 90 4 16 2.374748 2.375232 27
14 123 4 21 1.732303 1.732315 21
15 61 4 22 1.816696 1.817172 23
16 121 4 27 1.928297 1.928599 23
17 91 4 35 1.942152 1.942754 25
18 55 4 38 2.147075 2.148154 29
19 113 5 13 2.270006 2.270593 27
20 98 5 18 1.982729 1.983068 24
21 96 5 28 1.722641 1.722678 22
22 79 5 29 2.441199 2.441788 27
23 97 5 39 2.058406 2.059427 25
24 119 6 8 1.739022 1.739041 23
25 67 6 15 2.362953 2.363540 27
26 101 6 20 2.052840 2.053077 25
27 104 6 27 1.906662 1.907118 24
28 102 6 31 2.082693 2.083466 25
29 110 6 40 1.785426 1.785639 22
30 118 7 9 1.731203 1.731213 21
31 111 7 16 2.398140 2.398767 27
32 108 7 25 1.861460 1.861655 22
33 120 7 32 1.873137 1.873554 23
34 103 7 38 1.806100 1.806365 23
35 107 10 16 2.306179 2.306930 27
36 105 10 17 1.921209 1.922168 23
37 45 10 24 1.941684 1.941917 26
38 70 10 32 2.003766 2.004561 23
39 122 10 35 1.965606 1.966310 23
40 106 10 37 1.720486 1.720514 21
41 100 11 13 2.403672 2.404238 27
42 82 11 19 1.740986 1.740994 20
43 117 11 20 1.842933 1.843276 23
44 62 11 22 2.109682 2.109984 25
45 68 11 29 1.789890 1.790100 23
46 99 11 33 2.120249 2.121130 25
47 64 12 15 2.406015 2.406684 27
48 69 12 18 1.855823 1.855985 22
49 83 12 30 1.732196 1.732201 20
50 84 12 31 1.825797 1.826196 23
51 63 12 34 1.846083 1.846431 22
52 76 13 36 1.710071 1.710156 24
53 43 14 17 3.069779 3.078113 33
54 88 14 23 3.052736 3.151084 33
55 46 14 28 3.060464 3.123918 33
56 112 14 36 1.557721 1.557728 21
57 114 15 36 1.709966 1.710078 24
58 78 16 36 1.701287 1.701378 22
59 85 17 42 0.979210 0.979438 20

Timing

Factor
Cpu 27138.87
System 1366.10
Elapsed 29204.07


Report data Creative Commons License
This HTML file Creative Commons License